3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one

C22H15FO4S — CID 18325002

IUPAC3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H15FO4S/c1-28(25,26)15-12-10-14(11-13-15)22-20(16-6-2-4-8-18(16)23)21(24)17-7-3-5-9-19(17)27-22/h2-13H,1H3
InChIKeyPNOCDIRAFZKNRA-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.67
Rot. Bonds3

About 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one

3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (PubChem CID 18325002) has the molecular formula C22H15FO4S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
PubChem CID18325002
Molecular FormulaC22H15FO4S
Molecular Weight394.42 g/mol
Exact Mass394.07
IUPAC Name3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one
SMILESCS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1
InChIInChI=1S/C22H15FO4S/c1-28(25,26)15-12-10-14(11-13-15)22-20(16-6-2-4-8-18(16)23)21(24)17-7-3-5-9-19(17)27-22/h2-13H,1H3
InChIKeyPNOCDIRAFZKNRA-UHFFFAOYSA-N
XLogP4.67
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one (CID 18325002) is 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=O)c2-c2ccccc2F)cc1.
What is the InChIKey of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
The InChIKey is PNOCDIRAFZKNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FO4S/c1-28(25,26)15-12-10-14(11-13-15)22-20(16-6-2-4-8-18(16)23)21(24)17-7-3-5-9-19(17)27-22/h2-13H,1H3.
What are the key properties of 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one?
3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one has a molecular weight of 394.42 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-(4-methylsulfonylphenyl)chromen-4-one is sourced from PubChem (CID 18325002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).